N-[2-(azepane-1-carbonyl)phenyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase ID: 651677
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: N1C(=O)NC(C1=O)CC(=O)Nc1c(C(=O)N2CCCCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N1CCCCCC1)CC1NC(=O)NC1=O
• InChI: InChI=1S/C18H22N4O4/c23-15(11-14-16(24)21-18(26)20-14)19-13-8-4-3-7-12(13)17(25)22-9-5-1-2-6-10-22/h3-4,7-8,14H,1-2,5-6,9-11H2,(H,19,23)(H2,20,21,24,26)
• InChIKey: VTXSYTIYTWWIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepane-1-carbonyl)phenyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC Traditional name: N-[2-(azepane-1-carbonyl)phenyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• Synonyms: N-[2-(azepan-1-ylcarbonyl)phenyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3
• Log P: 0.3
• LOG S: -3.38

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.623483
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1539285
• LogD (pH = 7.4): 1.1514025
• Log P: 1.153961
• Molar Refractivity: 95.4675 cm^3
• Polarizability: 35.659653 Å^3
• Polar Surface Area: 107.61 Å^2